3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide

• ChemBase编号: 685645
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: n1c(oc(n1)CCC(=O)NCc1c(OC(F)(F)F)cccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1OC(F)(F)F)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)28-15-9-5-4-8-14(15)12-23-16(26)10-11-17-24-25-18(27-17)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,23,26)
• InChIKey: KGWVYZZLQUIILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide
• 别名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-(trifluoromethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.587756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4997015
• LogD (pH = 7.4): 3.4997013
• Log P: 3.4997015
• 摩尔折射率: 101.821 cm^3
• 极化性: 35.69397 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.75
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7